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DyZrGe

Alexandria ALEX

Alex-ID: agm005688528 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyZrGe
Alex-ID
agm005688528
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.86
ų
Cell a
4.1463
Å
Cell b
4.1463
Å
Cell c
8.5383
Å
α angle
104.05
°
β angle
104.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZrGe
Dy
2.00 · 33.3%
Zr
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-39.6996
eV
Raw total energy
-39.6996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.5853
Total magnetisation
0.5196
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Dy5Ge3 Zr2Ge Dy

Computed at

2023-06-17 12:56:30.474564

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688528).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005688528
data_agm005688528
_cell_length_a     4.14633
_cell_length_b     4.14633
_cell_length_c     8.53828
_cell_angle_alpha  104.05232
_cell_angle_beta   104.05234
_cell_angle_gamma  90.00000
_cell_volume       137.86498
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.67749 0.67749 0.35498 1.00000
  Dy2 Dy 0.32251 0.32251 0.64502 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.13135 0.13135 0.26271 1.00000
  Ge2 Ge 0.86865 0.86865 0.73729 1.00000
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